data_JSN # _chem_comp.id JSN _chem_comp.name "(6~{S})-6-[2,4-bis(fluoranyl)phenyl]-~{N},~{N},4-trimethyl-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 F2 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-22 _chem_comp.pdbx_modified_date 2019-05-03 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 295.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JSN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6R4B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal JSN N1 N1 N 0 1 N N N -9.715 11.161 -21.126 1.658 2.211 0.813 N1 JSN 1 JSN N3 N2 N 0 1 N N N -9.534 10.840 -18.859 1.015 1.880 -1.415 N3 JSN 2 JSN C4 C1 C 0 1 N N N -10.506 14.506 -19.583 1.109 -1.359 0.475 C4 JSN 3 JSN C5 C2 C 0 1 N N N -10.687 16.579 -18.408 1.146 -3.792 0.603 C5 JSN 4 JSN C6 C3 C 0 1 N N N -8.802 15.184 -17.805 2.528 -2.538 -1.117 C6 JSN 5 JSN C7 C4 C 0 1 N N S -9.738 12.253 -18.527 0.683 0.480 -1.135 C7 JSN 6 JSN C8 C5 C 0 1 Y N N -10.722 12.404 -17.368 -0.735 0.389 -0.633 C8 JSN 7 JSN C10 C6 C 0 1 Y N N -12.877 13.009 -16.498 -2.596 1.368 0.512 C10 JSN 8 JSN C13 C7 C 0 1 Y N N -10.314 12.108 -16.081 -1.474 -0.762 -0.851 C13 JSN 9 JSN C1 C8 C 0 1 N N N -10.137 13.188 -22.326 1.969 0.468 2.464 C1 JSN 10 JSN C2 C9 C 0 1 N N N -9.991 12.512 -20.998 1.750 0.946 1.052 C2 JSN 11 JSN C3 C10 C 0 1 N N S -10.068 13.085 -19.761 1.640 -0.058 -0.067 C3 JSN 12 JSN N2 N3 N 0 1 N N N -9.995 15.317 -18.632 1.580 -2.529 0.001 N2 JSN 13 JSN O1 O1 O 0 1 N N N -11.381 14.961 -20.326 0.257 -1.354 1.339 O1 JSN 14 JSN C9 C11 C 0 1 Y N N -12.021 12.853 -17.572 -1.296 1.451 0.051 C9 JSN 15 JSN C11 C12 C 0 1 Y N N -12.426 12.698 -15.245 -3.339 0.221 0.289 C11 JSN 16 JSN F1 F1 F 0 1 N N N -13.261 12.846 -14.186 -4.612 0.144 0.734 F1 JSN 17 JSN C12 C13 C 0 1 Y N N -11.156 12.242 -15.008 -2.776 -0.846 -0.390 C12 JSN 18 JSN F2 F2 F 0 1 N N N -9.060 11.659 -15.853 -0.925 -1.803 -1.515 F2 JSN 19 JSN C14 C14 C 0 1 N N N -9.512 10.306 -20.079 1.441 2.684 -0.424 C14 JSN 20 JSN O2 O2 O 0 1 N N N -9.311 9.115 -20.280 1.632 3.862 -0.654 O2 JSN 21 JSN H1 H1 H 0 1 N N N -9.397 10.213 -18.092 0.928 2.227 -2.316 H1 JSN 22 JSN H2 H2 H 0 1 N N N -10.175 17.143 -17.614 0.255 -4.153 0.089 H2 JSN 23 JSN H3 H3 H 0 1 N N N -10.684 17.169 -19.337 1.942 -4.531 0.511 H3 JSN 24 JSN H4 H4 H 0 1 N N N -11.725 16.379 -18.104 0.918 -3.633 1.657 H4 JSN 25 JSN H5 H5 H 0 1 N N N -8.717 16.056 -17.140 3.546 -2.570 -0.729 H5 JSN 26 JSN H6 H6 H 0 1 N N N -8.875 14.268 -17.201 2.348 -3.415 -1.738 H6 JSN 27 JSN H7 H7 H 0 1 N N N -7.913 15.127 -18.450 2.394 -1.636 -1.713 H7 JSN 28 JSN H8 H8 H 0 1 N N N -8.774 12.631 -18.156 0.785 -0.109 -2.047 H8 JSN 29 JSN H9 H9 H 0 1 N N N -13.884 13.370 -16.646 -3.034 2.201 1.042 H9 JSN 30 JSN H10 H10 H 0 1 N N N -9.991 12.452 -23.131 1.967 1.321 3.142 H10 JSN 31 JSN H11 H11 H 0 1 N N N -11.144 13.624 -22.407 1.171 -0.220 2.743 H11 JSN 32 JSN H12 H12 H 0 1 N N N -9.384 13.985 -22.417 2.929 -0.045 2.529 H12 JSN 33 JSN H13 H13 H 0 1 N N N -9.019 13.408 -19.835 2.623 -0.221 -0.508 H13 JSN 34 JSN H14 H14 H 0 1 N N N -12.362 13.080 -18.571 -0.717 2.346 0.225 H14 JSN 35 JSN H15 H15 H 0 1 N N N -10.829 11.996 -14.008 -3.354 -1.742 -0.561 H15 JSN 36 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal JSN C1 C2 SING N N 1 JSN N1 C2 DOUB N N 2 JSN N1 C14 SING N N 3 JSN C2 C3 SING N N 4 JSN O1 C4 DOUB N N 5 JSN O2 C14 DOUB N N 6 JSN C14 N3 SING N N 7 JSN C3 C4 SING N N 8 JSN C3 C7 SING N N 9 JSN C4 N2 SING N N 10 JSN N3 C7 SING N N 11 JSN N2 C5 SING N N 12 JSN N2 C6 SING N N 13 JSN C7 C8 SING N N 14 JSN C9 C8 DOUB Y N 15 JSN C9 C10 SING Y N 16 JSN C8 C13 SING Y N 17 JSN C10 C11 DOUB Y N 18 JSN C13 F2 SING N N 19 JSN C13 C12 DOUB Y N 20 JSN C11 C12 SING Y N 21 JSN C11 F1 SING N N 22 JSN N3 H1 SING N N 23 JSN C5 H2 SING N N 24 JSN C5 H3 SING N N 25 JSN C5 H4 SING N N 26 JSN C6 H5 SING N N 27 JSN C6 H6 SING N N 28 JSN C6 H7 SING N N 29 JSN C7 H8 SING N N 30 JSN C10 H9 SING N N 31 JSN C1 H10 SING N N 32 JSN C1 H11 SING N N 33 JSN C1 H12 SING N N 34 JSN C3 H13 SING N N 35 JSN C9 H14 SING N N 36 JSN C12 H15 SING N N 37 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor JSN InChI InChI 1.03 "InChI=1S/C14H15F2N3O2/c1-7-11(13(20)19(2)3)12(18-14(21)17-7)9-5-4-8(15)6-10(9)16/h4-6,11-12H,1-3H3,(H,18,21)/t11-,12-/m1/s1" JSN InChIKey InChI 1.03 MEHFDOJZBVYYGY-VXGBXAGGSA-N JSN SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)[C@H]1[C@H](NC(=O)N=C1C)c2ccc(F)cc2F" JSN SMILES CACTVS 3.385 "CN(C)C(=O)[CH]1[CH](NC(=O)N=C1C)c2ccc(F)cc2F" JSN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=NC(=O)N[C@@H](C1C(=O)N(C)C)c2ccc(cc2F)F" JSN SMILES "OpenEye OEToolkits" 2.0.7 "CC1=NC(=O)NC(C1C(=O)N(C)C)c2ccc(cc2F)F" # _pdbx_chem_comp_identifier.comp_id JSN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(6~{S})-6-[2,4-bis(fluoranyl)phenyl]-~{N},~{N},4-trimethyl-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-5-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JSN "Create component" 2019-03-22 RCSB JSN "Initial release" 2019-05-08 RCSB ##